NPASS Compound

Natural Product: NPC512782

Natural Product ID	NPC512782
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	MG 24:0
IUPAC Name	[(2~{S})-2,3-dihydroxypropyl] tetracosanoate
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 85 84 0 0 0 0 0 0 0 0999 V2000 11.3714 -1.3995 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6055 -0.2216 -0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8599 1.0166 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3773 0.6871 -0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5459 1.8539 -1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0819 1.5015 -1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6600 1.0910 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1750 0.7214 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2939 1.8391 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 1.5404 -0.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 1.1917 1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4614 -0.0043 1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 -1.3199 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0154 -1.6337 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0774 -1.7134 1.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3731 -2.0409 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7707 -1.0078 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0823 -1.4202 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2116 -1.5544 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4845 -0.2483 0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6312 -0.4096 1.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9055 -0.8304 1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2985 0.1950 0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5758 -0.2697 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0474 -1.3504 -0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1794 0.4595 -1.4044 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3456 0.1530 -2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.5309 0.1505 -1.1584 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.4599 -0.7744 -0.1416 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.6098 1.5766 -0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6776 2.4338 -1.6695 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2487 -2.0960 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4952 -2.0090 -1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2784 -1.1092 -2.4153 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2036 -0.5042 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7063 -0.0154 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1691 1.3222 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0880 1.8195 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2122 -0.1897 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1533 0.4384 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8496 2.2706 -2.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6524 2.7227 -0.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9652 0.6530 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4719 2.3247 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1873 0.1549 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8321 1.8629 0.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9620 -0.1305 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0269 0.3688 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5306 2.0940 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5623 2.8056 0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2580 2.4116 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5946 0.7188 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1556 2.0678 1.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0279 1.1624 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5933 -0.0757 2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3265 0.0206 2.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6381 -2.1071 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0783 -1.3136 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8377 -0.9049 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -2.6274 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2392 -0.7820 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2032 -2.4852 2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1608 -1.9983 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3503 -3.0500 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8288 -0.0075 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 -0.8990 -0.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9048 -2.4424 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3751 -0.7656 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0297 -2.3236 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0943 -1.8992 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5800 -0.0184 1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6811 0.5835 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8231 0.5439 2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3397 -1.1486 2.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6810 -0.9168 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8115 -1.8551 0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5801 0.3433 -0.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4625 1.1576 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2475 -0.8795 -2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4847 0.8814 -2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4382 -0.0056 -1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9187 -0.5074 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7203 1.7278 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.5392 1.5997 0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6061 2.7984 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 1 32 1 0 1 33 1 0 1 34 1 0 2 35 1 0 2 36 1 0 3 37 1 0 3 38 1 0 4 39 1 0 4 40 1 0 5 41 1 0 5 42 1 0 6 43 1 0 6 44 1 0 7 45 1 0 7 46 1 0 8 47 1 0 8 48 1 0 9 49 1 0 9 50 1 0 10 51 1 0 10 52 1 0 11 53 1 0 11 54 1 0 12 55 1 0 12 56 1 0 13 57 1 0 13 58 1 0 14 59 1 0 14 60 1 0 15 61 1 0 15 62 1 0 16 63 1 0 16 64 1 0 17 65 1 0 17 66 1 0 18 67 1 0 18 68 1 0 19 69 1 0 19 70 1 0 20 71 1 0 20 72 1 0 21 73 1 0 21 74 1 0 22 75 1 0 22 76 1 0 23 77 1 0 23 78 1 0 27 79 1 0 27 80 1 0 28 81 1 6 29 82 1 0 30 83 1 0 30 84 1 0 31 85 1 0 M END

Standard InCHIKey	KIWLCEXSSGNBJU-SANMLTNESA-N
Standard InCHI	InChI=1S/C27H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-25-26(29)24-28/h26,28-29H,2-25H2,1H3/t26-/m0/s1
SMILES	CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO

Calculated Properties

Physi-Chem Properties

Molecular Weight:	442.4	Volume:	508.073 ? Van der Waals volume.
Dense:	0.871	LogP:	6.993 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	4.029 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-6.43 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	26.0	Rigid Bonds:	1.0
TPSA:	66.76 ? Topological Polar Surface Area.	H-Bond Acceptor:	4.0
H-Bond Donor:	2.0	Rings:	0.0
Heavy Atoms:	4.0

MedChem Properties

QED Drug-Likeness Score:	0.114	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	2.626	Fsp³:	0.963
MCE-18:	2.0 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted	GSK Rule:	Accepted
Golden Triangle Rule:	Rejected	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.627	Fluc inhibitor:	0.194 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.001 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.947	Promiscuous compounds:	0.463

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.084	MDCK Permeability:	-4.851
Pgp-inhibitor:	0.0	Pgp-substrate:	0.088
PAMPA:	0.002 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.631
20% Bioavailability (F20%):	0.966	30% Bioavailability (F30%):	0.984
50% Bioavailability (F50%):	0.992

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.006	MRP1:	0.974
Plasma Protein Binding (PPB):	100.215%	Volume Distribution (VD):	1.511
Fu:	0.739% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.277
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.937
BSEP inhibitor:	0.595

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.807
CYP2C19-inhibitor:	0.003	CYP2C19-substrate:	0.006
CYP2C9-inhibitor:	0.206	CYP2C9-substrate:	0.636
CYP2D6-inhibitor:	0.928	CYP2D6-substrate:	0.986
CYP3A4-inhibitor:	0.004	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.996
HLM stability:	0.813 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

4.244

Half-life (T1/2):

2.33

ADMET: Toxicity

hERG Blockers:	0.284	hERG Blockers (10um):	0.576
Human Hepatotoxicity (H-HT):	0.239	Drug-induced Liver Injury (DILI):	0.01
AMES Toxicity:	0.122	Rat Oral Acute Toxicity:	0.008
Maximum Recommended Daily Dose:	0.05	Skin Sensitization:	1.0
Carcinogencity:	0.383	Eye Corrosion:	0.111
Eye Irritation:	0.895	Respiratory Toxicity:	0.105
Drug-induced Neurotoxicity:	0.001	Ototoxicity:	0.613
Hematotoxicity:	0.031	Drug-induced Nephrotoxicity:	0.343
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.028
A549 Cytotoxicity:	0.391	Hek293 Cytotoxicity:	0.033
BCF:	0.325 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	4.523 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	6.465 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.313 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO42608	Acacia farnesiana	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC512782 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	15947
0.1-0.2	29833
0.2-0.3	3630
0.3-0.4	328
0.4-0.5	65
0.5-0.6	27
0.6-0.7	11
0.7-0.8	1
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC488257
1.0	High Similarity	NPC469937
1.0	High Similarity	NPC94699
1.0	High Similarity	NPC320588
1.0	High Similarity	NPC53463
0.8125	Intermediate Similarity	NPC104537
0.7742	Intermediate Similarity	NPC609455
0.7429	Intermediate Similarity	NPC330426
0.7429	Intermediate Similarity	NPC127091
0.7429	Intermediate Similarity	NPC22101
0.7143	Intermediate Similarity	NPC476654
0.7143	Intermediate Similarity	NPC476655
0.7143	Intermediate Similarity	NPC476656
0.7059	Intermediate Similarity	NPC485026
0.7	Intermediate Similarity	NPC26253
0.6667	Remote Similarity	NPC321919
0.6486	Remote Similarity	NPC271921
0.6429	Remote Similarity	NPC250028
0.6429	Remote Similarity	NPC236579
0.6429	Remote Similarity	NPC80234
0.6429	Remote Similarity	NPC203531
0.6429	Remote Similarity	NPC256163
0.6429	Remote Similarity	NPC40597
0.6286	Remote Similarity	NPC277597
0.6053	Remote Similarity	NPC209327
0.6047	Remote Similarity	NPC474321
0.5897	Remote Similarity	NPC273508
0.5806	Remote Similarity	NPC603612
0.5789	Remote Similarity	NPC475443
0.5789	Remote Similarity	NPC473829
0.5714	Remote Similarity	NPC53541
0.5682	Remote Similarity	NPC470268
0.5625	Remote Similarity	NPC149299
0.5625	Remote Similarity	NPC310746
0.5588	Remote Similarity	NPC55678
0.5455	Remote Similarity	NPC206601
0.5455	Remote Similarity	NPC23155
0.5366	Remote Similarity	NPC48218
0.5366	Remote Similarity	NPC141481
0.5366	Remote Similarity	NPC464342
0.5312	Remote Similarity	NPC80396
0.5312	Remote Similarity	NPC154642
0.5312	Remote Similarity	NPC600941
0.5294	Remote Similarity	NPC106872
0.5294	Remote Similarity	NPC128061
0.5172	Remote Similarity	NPC201622
0.5172	Remote Similarity	NPC305660
0.5172	Remote Similarity	NPC12156
0.5172	Remote Similarity	NPC161097
0.5172	Remote Similarity	NPC28598
0.5172	Remote Similarity	NPC22903
0.5172	Remote Similarity	NPC54980
0.5135	Remote Similarity	NPC470363

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC512782 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5623
0.1-0.2	3265
0.2-0.3	227
0.3-0.4	30
0.4-0.5	2
0.5-0.6	1
0.6-0.7	1
0.7-0.8	1
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7222	Intermediate Similarity	NPD3728	Approved
0.6286	Remote Similarity	NPD3730	Pre-clinical
0.5588	Remote Similarity	NPD6125	Phase 4

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data